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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-113.483171
Energy at 298.15K-113.483015
HF Energy-113.190527
Nuclear repulsion energy25.541667
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3310 3175        
2 A' 1380 1324        
3 A' 1163 1116        

Unscaled Zero Point Vibrational Energy (zpe) 2926.4 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 2807.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/6-31G*
ABC
22.48840 1.35736 1.28009

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.803 0.000
O2 0.061 -0.492 0.000
H3 -0.852 -0.883 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.29441.9172
O21.29440.9932
H31.91720.9932

picture of Hydroxymethylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability